Electric properties of carbon tetrafluoride

The dipole polarizability (α), first (β) and second (γαβγδ) dipole hyperpolarizability and the quadrupole polarizability of carbon tetrafluoride have been obtained from SCF and MP4 calculations. Our best values for the dipole polarizability and the first hyperpolarizability are α = 19.51 e2a02Eh−1 and β = 6.0 e3a03Eh−2. We report γ = 978 for the mean and Δγ = 53 for the anisotropy of γαβγδ/e4a04Eh−1. For the quadrupole polarizability Cαβ,γδ/e2a04Eh−1 we obtain C = 126.49 and ΔC = −16.52. For the symmetric stretch of the bond the dipole polarizability α varies as α(R) = 19.11 + 14.03(R − Re) + 7.21(R − Re)2 + 1.67(R − Re)3 around Re = 1.323 Å at the SDQ-MP4 level of theory. At the same level (dβ/dR)e = −2.7 e3a02Eh−2 and (dγ/dR)e = 555 e4a03Eh−3. We report SCF values calculated with a large basis set ([4s3p2d1f], 150 contracted gaussian-type functions) for the dipole-quadrupole (A = 11.32 e2a03Eh−1) and dipole-octopole (E = −26.16 e2a04Eh−1) polarizability and the dipole-dipole-quadrupole hyperpolarizability (Bzz,zz = −131 and Bxz,xz = −89 e3a04Eh−2).